Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method

Norm M. Tubman, Yubo Yang, Sharon Hammes-Schiffer, David M. Ceperley

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and improved theoretical understanding of properties unique to electron-ion wave functions. Fixed-node diffusion Monte Caro is one technique that has shown promising results for simulating electron-ion systems. In particular, we focus on the CH molecule for which previous results suggested a relatively significant contribution to the energy from nonadiabatic effects. We propose a new wave function ansatz for diatomic systems which involves interpolating the determinant coefficients calculated from configuration interaction methods. The calculated nonadiabatic contribution to the energy in the CH molecule is reduced compared to our previous results, but still remains the largest among the molecules under consideration.

Original languageEnglish (US)
Title of host publicationRecent Progress in Quantum Monte Carlo
EditorsPierre-Nicholas Roy, Lubos Mitas, Shigenori Tanaka
PublisherAmerican Chemical Society
Pages47-61
Number of pages15
ISBN (Electronic)9780841231795
DOIs
StatePublished - Jan 1 2016

Publication series

NameACS Symposium Series
Volume1234
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

Fingerprint

Wave functions
Monte Carlo methods
Molecules
Ions
Electrons

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Tubman, N. M., Yang, Y., Hammes-Schiffer, S., & Ceperley, D. M. (2016). Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method. In P-N. Roy, L. Mitas, & S. Tanaka (Eds.), Recent Progress in Quantum Monte Carlo (pp. 47-61). (ACS Symposium Series; Vol. 1234). American Chemical Society. https://doi.org/10.1021/bk-2016-1234.ch003

Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method. / Tubman, Norm M.; Yang, Yubo; Hammes-Schiffer, Sharon; Ceperley, David M.

Recent Progress in Quantum Monte Carlo. ed. / Pierre-Nicholas Roy; Lubos Mitas; Shigenori Tanaka. American Chemical Society, 2016. p. 47-61 (ACS Symposium Series; Vol. 1234).

Research output: Chapter in Book/Report/Conference proceedingChapter

Tubman, NM, Yang, Y, Hammes-Schiffer, S & Ceperley, DM 2016, Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method. in P-N Roy, L Mitas & S Tanaka (eds), Recent Progress in Quantum Monte Carlo. ACS Symposium Series, vol. 1234, American Chemical Society, pp. 47-61. https://doi.org/10.1021/bk-2016-1234.ch003
Tubman NM, Yang Y, Hammes-Schiffer S, Ceperley DM. Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method. In Roy P-N, Mitas L, Tanaka S, editors, Recent Progress in Quantum Monte Carlo. American Chemical Society. 2016. p. 47-61. (ACS Symposium Series). https://doi.org/10.1021/bk-2016-1234.ch003
Tubman, Norm M. ; Yang, Yubo ; Hammes-Schiffer, Sharon ; Ceperley, David M. / Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method. Recent Progress in Quantum Monte Carlo. editor / Pierre-Nicholas Roy ; Lubos Mitas ; Shigenori Tanaka. American Chemical Society, 2016. pp. 47-61 (ACS Symposium Series).
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